Compound Detail

CHEMBL64758

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O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64758
Phase	Preclinical
Structure Type	MOL
InChI Key	NMFKDDRQSNVETB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

404.2

MW (Da)

4.60

ALogP

HBA

HBD

77.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H10BrN3O2
MW	404.22
Aromatic Rings	5
Heavy Atoms	26
NP-Likeness	0.19

Activity Summary

IC50 16 meas. best 7.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.12	7.0933	76.0	3
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.81	6.81	154.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.73	6.73	185.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.64	6.46	229.0	2
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	6.28	6.28	520.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.82	5.75	1500.0	2
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	5.68	5.68	2100.0	1
HCT-116 CHEMBL394	IC50	5.65	5.65	2230.0	1
NCI-H460 CHEMBL396	IC50	5.56	5.56	2760.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.4	5.4	4000.0	1
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	5.22	5.22	6000.0	1
CaM kinase II CHEMBL2097164	IC50	4.91	4.91	12400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	76.0	nM	7.12	Inhibitory activity against Cyclin-dependent kinase 4-cyclin D1 using Rb21 as su...	12747775
Cyclin-dependent kinase 4/cyclin D1	IC50	=	76.0	nM	7.12	Inhibition of CDK4/cyclinD1 (unknown origin)	24417566
Cyclin-dependent kinase 4/cyclin D1	IC50	=	91.0	nM	7.04	Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculoviru...	30234987
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	154.0	nM	6.81	Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe...	30234987
CDK2/Cyclin A2	IC50	=	185.0	nM	6.73	Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi...	30234987
Cyclin-dependent kinase 2/cyclin E1	IC50	=	229.0	nM	6.64	Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus...	30234987
Cyclin-dependent kinase 2/cyclin E	IC50	=	520.0	nM	6.28	Inhibitory activity against Cyclin-dependent kinase 2-cyclin E using Rb21 as sub...	12747775
Cyclin-dependent kinase 2/cyclin E1	IC50	=	520.0	nM	6.28	Inhibition of CDK2/cyclinE (unknown origin)	24417566
Cyclin-dependent kinase 1/cyclin B1	IC50	=	1500.0	nM	5.82	Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru...	30234987
Cyclin-dependent kinase 1/cyclin B	IC50	=	2100.0	nM	5.68	Inhibitory activity against Cyclin-dependent kinase 1-cyclin B using histone as ...	12747775
Cyclin-dependent kinase 1/cyclin B1	IC50	=	2100.0	nM	5.68	Inhibition of CDK1/cyclinB (unknown origin)	24417566
HCT-116	IC50	=	2230.0	nM	5.65	Inhibition of cell growth of HCT116 tumor cell lines	12747775
NCI-H460	IC50	=	2760.0	nM	5.56	Inhibition of cell growth of NCI-H460 tumor cell lines	12747775
CDK9/cyclin T1	IC50	=	4000.0	nM	5.4	Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus...	30234987
Interferon-induced, double-stranded RNA-activated protein kinase	IC50	=	6000.0	nM	5.22	Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10...	21632247
CaM kinase II	IC50	=	12400.0	nM	4.91	Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II ...	12747775

Literature References

PubMed	DOI	Target Context	# Activities
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	SRSF protein kinase 3	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 5	2
30234987	10.1021/acs.jmedchem.8b00049	HCT-116	2
23398362	10.1042/bj20121418	Casein kinase I isoform gamma-3	2
23398362	10.1042/bj20121418	Cyclin-dependent kinase 2/cyclin A	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase ABL2	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase Nek7	2
23398362	10.1042/bj20121418	Mitogen-activated protein kinase 10	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase MARK1	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase NLK	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase 4	2

Data from ChEMBL 36 via Core Engine